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A theoretical study of the neutral and the double-charged cation of cyclo[8]pyrrole and its interaction with inorganic anions

100%
Alkorta I., Blanco F., Elguero J.
Open Chemistry
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2009
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vol. 7
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issue 4
683-689
EN
A theoretical study of the complexation of cyclo[8]pyrrole dication, 2, and the corresponding system in neutral form, 3, with six anionic molecules has been carried out up to the B3LYP/6–311++G(2d,2p) computational level. The effect of the water solvation has been taken into account by means of the PCM method. The gas phase results correspond to the very large interaction energies expected for the interaction of molecules of opposite charge. In all the complexes, the analysis of the electron density by means of the Atoms In Molecules (AIM) methodology shows the presence of eight intermolecular interactions between the individual molecules. The results, using the water solvent model, indicate that the 2:SO42− complex is more stable than the 2:NO3−, in agreement with experimental results. [...]
2
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Rime samples characterization and comparison using classical and fuzzy principal components analysis

100%
Klimaszewska K., Sârbu C., Polkowska Ż., Błaś M., Sobik M., Namieśnik J.
Open Chemistry
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2008
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vol. 6
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issue 2
208-215
EN
The main objective of this paper is to introduce principal component analysis and two robust fuzzy principal component algorithms as useful tools in characterizing and comparing rime samples collected in different locations in Poland (2004–2007). The efficiency of the applied procedures was illustrated on a data set containing 108 rime samples and concentration of anions, cations, HCHO, as well as pH and conductivity. The fuzzy principal component algorithms achieved better results mainly because they are more compressible than classical PCA and very robust to outliers. For example, a three component model, fuzzy principal component analysis-first component (FPCA-1) accounts for 62.37% of the total variance and fuzzy principal component analysis-orthogonal (FPCA-o) 90.11%; PCA accounts only for 58.30%. The first two principal components explain 51.41% of the total variance in the case of FPCA-1 and 79.59% in the case of FPCA-o as compared to only 47.55% for PCA. As a direct consequence, PCA showed only a partial differentiation of rime samples onto the plane or in the space described by different combination of two or three principal components, whereas a much sharper differentiation of the samples, regarding their origin and location, is observed when FPCAs are applied. [...]
3
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Ion chromatographic method for the determination of cations of group IA and IIA in water samples, pharmaceuticals and energy drinks by non-suppressed conductometric detection

88%
Zachariadis G., Lyratzi A., Stratis J.
Open Chemistry
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2011
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vol. 9
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issue 5
941-947
EN
An efficient ion chromatographic (IC) method was developed for the simultaneous quantitative determination of Li+, Na+, NH4+, K+, Cs+, Ca2+, Mg2+, Sr2+, Ba2+ and Be2+ in energy drinks, pharmaceutical and drinking water samples by non-suppressed conductometric detection. The separation of ten cations including ammonium was achieved using a cation-exchange column and low conductivity mobile phase. The mobile phase consisted of tartaric acid, dipicolinic acid and boric acid. The separation of the cations was completed in less than 18 min, with a flow rate of 1.2 mL min−1. The separation was not affected by the existence of cations Co2+, Cr3+, Cd2+, Cu2+, Bi3+, Ag+, Fe3+ and Zn2+ in concentrations up to 20 mg L−1. Using an injection volume of 20 μL the obtained detection limits were 0.003 mg L−1, 0.02 mg L−1, 0.01 mg L−1, 0.01 mg L−1, 0.10 mg L−1, 0.01 mg L−1, 0.02 mg L−1, 0.02 mg L−1, 0.003 mg L−1 and 0.1 mg L−1, for Li+, Na+, NH4+, K+, Cs+, Ca2+, Mg2+, Sr2+, Be2+ and Ba2+ respectively. The intra-day repeatability (RSD%, n=5) ranged from 1.1% to 4.8%, and the inter-day (n=5) between 1.8% and 5.4% respectively. The method was applied to the analysis of various bottled and tap water, pharmaceutical preparations and energy drinks commercially available. [...]
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